9607404 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 35 17 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 25 27 27 27 28 29 30 30 31 31 32 33 34 34 34 36 36 37 37 38 38 39 39 32 40 18 25 26 28 35 35 12 18 52 20 25 56 11 26 58 29 13 14 41 15 42 43 16 44 45 17 46 47 17 48 49 50 51 19 20 21 22 23 53 24 54 24 55 57 26 28 29 30 31 59 32 60 33 61 33 62 35 36 37 38 63 39 64 40 65 40 66 1 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 11 -1 10 29 59 27 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 4.8577 2.4167 -4.6687 -3.2751 -1.6618 3.5128 4.2196 -2.7871 -3.3716 -0.6004 0.5805 -1.9102 -2.0136 -0.4629 -1.3682 0.1799 0.0745 -4.1108 -4.8866 -4.503 -6.0194 -5.2523 -6.7687 -6.3853 -2.8698 -1.6339 2.8403 3.8006 1.4873 3.155 5.0758 4.4301 5.3906 3.4418 3.7797 3.0142 3.5524 2.6971 3.2352 2.8076 -2.2433 -3.0619 -1.5129 0.1281 -0.4217 -1.3946 -1.9491 -0.288 1.2344 0.4792 0.6883 -2.4347 -6.3281 -5.0192 -7.6504 -2.8578 -6.9694 -0.6851 1.2765 2.4168 5.8288 6.3888 2.9198 3.8926 2.3643 3.3272 5.6782 -6.4607 0.0232 2.5838 4.2348 -0.1593 0.018 -0.6527 1.4365 2.1551 2.6694 -0.7751 -2.1697 -0.4417 -3.2502 -1.525 -2.9015 -0.258 -0.2068 0.6216 -1.0116 0.6453 -0.9877 -0.1593 2.3067 3.0164 2.1424 1.1615 1.7777 3.4887 1.5269 3.854 2.8732 -2.0814 -0.6399 -2.6051 -2.9121 -3.9593 -4.2663 -4.79 -0.0423 -2.4325 -2.1583 -0.3291 0.52 -4.2094 -3.3808 -1.5459 -1.2805 -3.6614 -2.9237 -0.9223 -1.6637 1.2578 -1.6147 1.3843 -0.1422 1.1475 0.7032 4.2646 0.7681 3.141 -1.9702 -2.5322 -4.3535 -4.9021 1.1129 -1.4132 2.6466 -2.7073 -1.0565 0.3211 -1.8933 1.4718 -0.6322 -0.8532 -0.4432 2.615 3.2416 2.2375 2.3739 1.3713 2.0207 1.5891 0.3232 -0.7313 0.2015 -1.9077 -0.9748 -2.0294 -1.5908 -1.1268 0.2478 0.4952 -0.2081 0.432 0.9267 0.8635 1.1108 -1.0737 -0.9623 -2.2938 0.0414 -2.3989 -0.0635 -1.2836 3.3605 3.4272 4.2182 3.1554 1.715 2.9032 1.4527 0.3803 1.2177 1.3436 2.9296 0.5579 1.0146 -2.7674 -1.0699 0.244 -2.945 -0.948 -0.3482 0.2433 1.122 1.4475 -3.1709 1.001 -3.3556 0.8134 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009298EC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.9066 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 65.983 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10556698 54 17826777163135951821 10974685 15 17532926100116887108 11227688 84 17768553611825256854 11285246 1 17540833689202138414 12202916 173 18116415119981740161 13383661 66 18335989761561018803 13402501 40 18042114509401973153 1361 2 18270958058849307207 14068700 686 18335409188571734364 14294032 229 17472700703869421768 14340393 34 18269558410965951115 14659021 117 17115225864048142802 15320294 125 15575812058622149737 15324884 4 17904513996846082498 15968369 26 18190727666714122668 161222 619 18191869131070963828 17909252 39 18340764832368408110 19315092 285 17632009750195044538 20775438 99 18338222834732497615 21133410 32 16955965139586599698 23572383 38 18188208809754126401 238918 7 18261671570983127544 3044373 233 18339932489212941487 3383291 50 17532364465356829705 354706 35 18187942667742506854 437795 96 18262522627395765434 4403749 210 17689992758322585120 45266715 3 18261382378156199731 5171179 24 18266745679526901531 86090 222 18260270758909809531 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 781.72 14.12 8.04 2.91 14.04 5.61 1.06 -7.75 -2.65 -15.05 -2.72 2.85 1.74 6.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1656.68 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 442.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 138 82 135 151 97 92 84 142 83 11 154 114 28 74 112 23 22 145 89 87 140 50 130 99 116 98 105 26 131 96 109 64 122 59 120 56 153 75 90 93 157 53 21 63 57 20 65 126 119 159 113 85 46 42 18 139 48 148 8 51 101 128 78 143 102 47 7 17 27 127 118 32 10 111 79 30 67 40 160 121 158 150 29 125 86 16 71 36 123 88 25 37 55 61 156 117 44 108 134 5 14 149 39 52 107 13 6 104 3 70 76 91 132 73 155 77 72 124 141 68 152 35 129 100 41 144 146 62 103 81 24 43 69 54 9 58 33 110 15 147 12 4 45 106 2 136 133 38 115 31 94 19 95 49 60 34 137 80 66 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 50 1 -0.11 10 -0.37 11 -0.51 12 0.3 18 0.54 19 0.09 2 -0.18 20 0.12 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.63 26 0.63 27 0.09 28 0.08 29 0.3 3 -0.57 30 -0.15 31 -0.15 32 0.11 33 -0.15 34 0.09 35 0.63 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 0.18 5 -0.57 52 0.37 53 0.15 54 0.15 55 0.15 56 0.37 57 0.15 58 0.37 59 0.06 6 -0.23 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.57 8 -0.73 9 -0.55 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 13.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 13 1 1 hydrophobe 1 10 donor 1 11 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 1 9 donor 6 12 13 14 15 16 17 rings 6 19 20 21 22 23 24 rings 6 27 28 30 31 32 33 rings 6 34 36 37 38 39 40 rings 40 0 0 0 1 1 0 0 1 10